3-Hexen-1-ol, formate, (Z)-

Formula: C₇H₁₂O₂
Molecular weight: 128.1690
IUPAC Standard InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
IUPAC Standard InChIKey: XJHQVZQZUGLZLS-ARJAWSKDSA-N
CAS Registry Number: 33467-73-1
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Stereoisomers:
- 3-Hexen-1-ol, formate
- 3-Hexen-1-ol, formate, (E)-
Other names: cis-β-Hexenyl formate; cis-3-Hexenyl formate; cis-3-Hexen-1-ol formate; β,γ-Hexenyl methanoate; (3Z)-3-Hexenyl formate; (Z)-3-Hexenyl formate; (Z)-Hex-3-enyl formate; (Z)-3-Hexenyl format
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	SE-30	150.	903.	Ashes and Haken, 1975	He, Celatom silanized (62-72 mesh); Column length: 3.7 m

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	BP-1	912.	Khan, Verma, et al., 2006	30. m/0.32 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C (5min) => 3C/min => 245C(5min)

Kovats' RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	BP-20	1254.	Khan, Verma, et al., 2006	30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 14. min; T_start: 60. C

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	920.	Ruther, 2000	30. m/0.32 mm/0.25 μm, 40. C @ 4. min, 3. K/min; T_end: 280. C
Capillary	DB-1	902.4	Helmig, Klinger, et al., 1999	60. m/0.32 mm/1. μm, -50. C @ 2. min, 6. K/min; T_end: 175. C

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1258.	Ruther, 2000	30. m/0.32 mm/0.25 μm, 40. C @ 4. min, 3. K/min; T_end: 230. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-1	904.	Lopes, Koketsu, et al., 1999	25. m/0.32 mm/0.17 μm, H2, 40. C @ 5. min, 3. K/min; T_end: 260. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	902.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1261.	Binder, Flath, et al., 1989	50. C @ 0.1 min, 4. K/min, 230. C @ 10. min; Column length: 60. m; Column diameter: 0.32 mm

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1252.	Vinogradov, 2004	Program: not specified
Capillary	DB-Wax	1260.	Binder, Flath, et al., 1989	Column length: 60. m; Column diameter: 0.32 mm; Program: not specified

References

Go To: Top, Gas Chromatography, Notes

Ashes and Haken, 1975
Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 1975, 111, 1, 171-187, https://doi.org/10.1016/S0021-9673(01)80159-X . [all data]

Khan, Verma, et al., 2006
Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T., Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India, Flavour Fragr. J., 2006, 21, 5, 772-775, https://doi.org/10.1002/ffj.1682 . [all data]

Ruther, 2000
Ruther, J., Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 2000, 890, 2, 313-319, https://doi.org/10.1016/S0021-9673(00)00618-X . [all data]

Helmig, Klinger, et al., 1999
Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 1999, 38, 9, 2163-2187, https://doi.org/10.1016/S0045-6535(98)00425-1 . [all data]

Lopes, Koketsu, et al., 1999
Lopes, D.; Koketsu, M.; Carauta, J.P.P.; de Oliveira, R.R.; Kaplan, M.A.C., Chemical composition of Pourouma guianensis Aublet essential oils, Flavour Fragr. J., 1999, 14, 4, 233-236, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<233::AID-FFJ813>3.0.CO;2-L . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Binder, Flath, et al., 1989
Binder, R.G.; Flath, R.A.; Mon, T.R., Volatile components of bittermelon, J. Agric. Food Chem., 1989, 37, 2, 418-420, https://doi.org/10.1021/jf00086a032 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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